potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine

C12H20F2KNO — CID 156872450

IUPACpotassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C(/OCC(F)F)C(N)=C(C)C.[CH3-].[K+]
InChIInChI=1S/C11H17F2NO.CH3.K/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13;;/h5,10H,1,6,14H2,2-4H3;1H3;/q;-1;+1/b9-5+;;
InChIKeyQKJJYLRBJTUPOY-KJDUPKRESA-N
MW271.39 g/mol
LogP0.43
Rot. Bonds5

About potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine

potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine (PubChem CID 156872450) has the molecular formula C12H20F2KNO and a molecular weight of 271.39 g/mol. Its IUPAC name is potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Namepotassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
PubChem CID156872450
Molecular FormulaC12H20F2KNO
Molecular Weight271.39 g/mol
Exact Mass271.12
IUPAC Namepotassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C(/OCC(F)F)C(N)=C(C)C.[CH3-].[K+]
InChIInChI=1S/C11H17F2NO.CH3.K/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13;;/h5,10H,1,6,14H2,2-4H3;1H3;/q;-1;+1/b9-5+;;
InChIKeyQKJJYLRBJTUPOY-KJDUPKRESA-N
XLogP0.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E,6Z)-6-ethoxy-8,8,9-trifluoronona-2,4,6-trien-4-amine
CID 155442227
(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872451
(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
CID 162589046
(3E,5Z)-3,7-dimethoxy-5-methylhepta-1,3,5-trien-2-amine
CID 90137721
ethane;(2E,4E,6Z)-3-methoxy-6-methylocta-2,4,6-trien-4-amine
CID 143256813
(3E)-2-ethoxy-5-methylhexa-1,3,5-trien-3-amine
CID 144761141
(4E)-4-cyclopropyloxy-2,6-dimethylhepta-2,4,6-trien-3-amine;ethane
CID 163265833
(2E,4E,6Z)-3-methoxy-6-methylocta-2,4,6-trien-4-amine
CID 143256814
(4E)-4-cyclopropyloxy-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 163265834

Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The IUPAC name of potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine (CID 156872450) is potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The canonical SMILES for potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine is C=C(C)/C=C(/OCC(F)F)C(N)=C(C)C.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The InChIKey is QKJJYLRBJTUPOY-KJDUPKRESA-N. The full InChI is InChI=1S/C11H17F2NO.CH3.K/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13;;/h5,10H,1,6,14H2,2-4H3;1H3;/q;-1;+1/b9-5+;;.
What are the key properties of potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine has a molecular weight of 271.39 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 156872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).